2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide

C98H101Cl2F5N24O13S8 — CID 162162650

About 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 162162650) has the molecular formula C98H101Cl2F5N24O13S8 and a molecular weight of 2245.47 g/mol. Its IUPAC name is 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 162162650
• Molecular Formula: C98H101Cl2F5N24O13S8
• Molecular Weight: 2245.47 g/mol
• Exact Mass: 2242.50
• IUPAC Name: 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2F)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cc(OC)ccc2F)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cccc(Cl)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2ccccc2Cl)Nc2cccc1c2
• InChI: InChI=1S/C25H24F4N6O3S2.C25H27FN6O4S2.2C24H25ClN6O3S2/c26-21-10-9-18(25(27,28)29)14-22(21)40(37,38)33-12-2-1-6-17-16-32-24-34-19-7-5-8-20(15-19)39(30,36)13-4-3-11-31-23(17)35-24;1-36-20-10-11-22(26)23(16-20)38(34,35)30-13-3-2-7-18-17-29-25-31-19-8-6-9-21(15-19)37(27,33)14-5-4-12-28-24(18)32-25;25-19-8-5-11-22(15-19)36(33,34)29-13-2-1-7-18-17-28-24-30-20-9-6-10-21(16-20)35(26,32)14-4-3-12-27-23(18)31-24;25-21-11-1-2-12-22(21)36(33,34)29-14-4-3-8-18-17-28-24-30-19-9-7-10-20(16-19)35(26,32)15-6-5-13-27-23(18)31-24/h5,7-10,14-16,30,33H,2-4,11-13H2,(H2,31,32,34,35);6,8-11,15-17,27,30H,3-5,12-14H2,1H3,(H2,28,29,31,32);5-6,8-11,15-17,26,29H,2-4,12-14H2,(H2,27,28,30,31);1-2,7,9-12,16-17,26,29H,4-6,13-15H2,(H2,27,28,30,31)
• InChIKey: ZMRQRPGDGPIJSL-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 556.95 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2245.47
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide (CID 162162650) is 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2F)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cc(OC)ccc2F)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2cccc(Cl)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2ccccc2Cl)Nc2cccc1c2.

What is the InChIKey of 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide?

The InChIKey is ZMRQRPGDGPIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O3S2.C25H27FN6O4S2.2C24H25ClN6O3S2/c26-21-10-9-18(25(27,28)29)14-22(21)40(37,38)33-12-2-1-6-17-16-32-24-34-19-7-5-8-20(15-19)39(30,36)13-4-3-11-31-23(17)35-24;1-36-20-10-11-22(26)23(16-20)38(34,35)30-13-3-2-7-18-17-29-25-31-19-8-6-9-21(15-19)37(27,33)14-5-4-12-28-24(18)32-25;25-19-8-5-11-22(15-19)36(33,34)29-13-2-1-7-18-17-28-24-30-20-9-6-10-21(16-20)35(26,32)14-4-3-12-27-23(18)31-24;25-21-11-1-2-12-22(21)36(33,34)29-14-4-3-8-18-17-28-24-30-19-9-7-10-20(16-19)35(26,32)15-6-5-13-27-23(18)31-24/h5,7-10,14-16,30,33H,2-4,11-13H2,(H2,31,32,34,35);6,8-11,15-17,27,30H,3-5,12-14H2,1H3,(H2,28,29,31,32);5-6,8-11,15-17,26,29H,2-4,12-14H2,(H2,27,28,30,31);1-2,7,9-12,16-17,26,29H,4-6,13-15H2,(H2,27,28,30,31).

What are the key properties of 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide?

2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 2245.47 g/mol, XLogP of 16.82, 17 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;3-chloro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methoxybenzenesulfonamide;2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162162650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).